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Influence of 3d metal atoms on the geometry, electronic structure, and stability of a Mg13H26 cluster

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Abstract

This paper reports on the results of the theoretical investigation of magnesium hydride nanoclusters doped with 3d metals (from Sc to Zn). The influence of transition metal atoms on the geometry, electronic structure, and energy characteristics of the clusters has been analyzed. The results of the performed calculations have been compared with the available experimental data. This comparison has made it possible to predict which 3d transition elements can serve as the most effective catalysts for the improvement of the thermodynamic characteristics of MgH2.

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Authors and Affiliations

  1. Fock Institute of Physics, St. Petersburg State University, ul. Ul’yanovskaya 1, Petrodvorets, St. Petersburg, 198904, Russia

    M. G. Shelyapina & M. Yu. Siretskiy

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  1. M. G. Shelyapina
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  2. M. Yu. Siretskiy
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Correspondence to M. G. Shelyapina.

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Original Russian Text © M.G. Shelyapina, M.Yu. Siretskiy, 2010, published in Fizika Tverdogo Tela, 2010, Vol. 52, No. 9, pp. 1855–1860.

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Shelyapina, M.G., Siretskiy, M.Y. Influence of 3d metal atoms on the geometry, electronic structure, and stability of a Mg13H26 cluster. Phys. Solid State 52, 1992–1998 (2010). https://doi.org/10.1134/S1063783410090349

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  • DOI: https://doi.org/10.1134/S1063783410090349

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